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Chemical ID: 7118211
Chemical ID:
7118211
Name [?]:
2-[4-(3-nitrobenzoyl)piperazin-1-yl]acetic acid
SMILES [?]:
c1cc(cc(c1)N(=O)=O)C(=O)N2CCN(CC2)CC(=O)O
InChi [?]:
InChI=1/C13H15N3O5/c17-12(18)9-14-4-6-15(7-5-14)13(19)10-2-1-3-11(8-10)16(20)21/h1-3,8H,4-7,9H2,(H,17,18)
InChi Info:
AuxInfo=1/1/N:1,2,6,14,16,13,17,4,18,3,5,19,10,15,12,7,20,21,11,8,9/E:(4,5)(6,7)(17,18)(20,21)/CRV:16.5/rA:21nCCCCCCNOOCONCCNCCCCOO/rB:s1;d2;s3;d4;d1s5;s5;d7;d7;s3;d10;s10;s12;s13;s14;s15;s12s16;s15;s18;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H15N3O5 |
All Atoms: | 36 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 3.0447 |
Area: | 479.347 |
Solvation: | -8.93898 |
Coulombic: | -58.9453 |
Bond Count [?]
All: | 22 |
Single: | 15 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 293.275 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 0.49 |
LogP (Chemaxon): | -2.18 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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